Crystallography Open Database

Information card for entry 7029519

Preview

Coordinates	7029519.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 Mo2 N2 O4 S4
Calculated formula	C14 H18 Mo2 N2 O4 S4
SMILES	O1[Mo]23(SC4CCCC([N]2=4)=S)[Mo]2([N]4C(=S)CCCC=4S2)([O]=C1C)OC(C)=[O]3
Title of publication	Electronic tuning of Mo2(thioamidate)4 complexes through π-system substituents and cis/trans isomerism.
Authors of publication	Dolinar, Brian S.; Berry, John F.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	16
Pages of publication	6165 - 6176
a	8.495 ± 0.0002 Å
b	7.4672 ± 0.0002 Å
c	15.4637 ± 0.0004 Å
α	90°
β	104.634 ± 0.001°
γ	90°
Cell volume	949.1 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0326
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.0551
Weighted residual factors for all reflections included in the refinement	0.0573
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180001 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/95.	7029519.cif
108335	2014-03-30	cif/ Adding structures of 7029518, 7029519, 7029520, 7029521, 7029522, 7029523 via cif-deposit CGI script.	7029519.cif